18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid

C48H87N5O18 — CID 89204643

About 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (PubChem CID 89204643) has the molecular formula C48H87N5O18 and a molecular weight of 1022.24 g/mol. Its IUPAC name is 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 89204643
• Molecular Formula: C48H87N5O18
• Molecular Weight: 1022.24 g/mol
• Exact Mass: 1021.60
• IUPAC Name: 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C48H87N5O18/c1-40(54)36-68-32-28-65-25-21-50-44(57)38-70-34-30-67-27-23-52-46(59)39-71-35-31-66-26-22-51-45(58)37-69-33-29-64-24-20-49-42(55)19-18-41(48(62)63)53-43(56)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-47(60)61/h41H,2-39H2,1H3,(H,49,55)(H,50,57)(H,51,58)(H,52,59)(H,53,56)(H,60,61)(H,62,63)
• InChIKey: YXSGKBOHCIFOHI-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 311.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 54
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.24
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (CID 89204643) is 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The InChIKey is YXSGKBOHCIFOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87N5O18/c1-40(54)36-68-32-28-65-25-21-50-44(57)38-70-34-30-67-27-23-52-46(59)39-71-35-31-66-26-22-51-45(58)37-69-33-29-64-24-20-49-42(55)19-18-41(48(62)63)53-43(56)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-47(60)61/h41H,2-39H2,1H3,(H,49,55)(H,50,57)(H,51,58)(H,52,59)(H,53,56)(H,60,61)(H,62,63).

What are the key properties of 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1022.24 g/mol, XLogP of 1.85, 54 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 89204643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).